1-cyclopentyl-4-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 863568
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)CC(C(=O)N2CCN(C(=O)c3[nH]ccc3)CC2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H26N4O3/c24-17-12-14(13-23(17)15-4-1-2-5-15)18(25)21-8-10-22(11-9-21)19(26)16-6-3-7-20-16/h3,6-7,14-15,20H,1-2,4-5,8-13H2
• InChIKey: RVUVCHPARKVFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[4-(1H-pyrrol-2-ylcarbonyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.757104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.054096527
• LogD (pH = 7.4): -0.05409647
• Log P: -0.054096285
• 摩尔折射率: 96.8974 cm^3
• 极化性: 36.93423 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.94
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3